1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea

C22H17Cl2N5O2 — CID 44569611

IUPAC1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
SMILESCOc1ccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)cc1
InChIInChI=1S/C22H17Cl2N5O2/c1-31-16-6-2-13(3-7-16)27-21-17-10-14(5-9-20(17)25-12-26-21)28-22(30)29-15-4-8-18(23)19(24)11-15/h2-12H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKeyLSBUNKBYMQALDO-UHFFFAOYSA-N
MW454.32 g/mol
LogP6.33
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea

1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea (PubChem CID 44569611) has the molecular formula C22H17Cl2N5O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
PubChem CID44569611
Molecular FormulaC22H17Cl2N5O2
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
SMILESCOc1ccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)cc1
InChIInChI=1S/C22H17Cl2N5O2/c1-31-16-6-2-13(3-7-16)27-21-17-10-14(5-9-20(17)25-12-26-21)28-22(30)29-15-4-8-18(23)19(24)11-15/h2-12H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKeyLSBUNKBYMQALDO-UHFFFAOYSA-N
XLogP6.33
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
N-hydroxy-4-[2-[[4-(4-methoxyanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164577998
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
N-(3,4-dichlorophenyl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 23632726
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
CID 21002903
1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea
CID 11684784
1-(3,4-dichlorophenyl)-3-(2-hydroxy-5-methoxyphenyl)urea
CID 139743679
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea (CID 44569611) is 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea is COc1ccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea?
The InChIKey is LSBUNKBYMQALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2/c1-31-16-6-2-13(3-7-16)27-21-17-10-14(5-9-20(17)25-12-26-21)28-22(30)29-15-4-8-18(23)19(24)11-15/h2-12H,1H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea has a molecular weight of 454.32 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 44569611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).